logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


COMGENEX-ZINC00961700

 MMsINC code: MMs01128099
Type: Neutral
Formula: C16H17F2N3O3S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)Nc1cc(F)c(F)cc1)C(OC)=O
InChI:   InChI=1/C16H17F2N3O3S/c1-9(2)21(7-14-20-13(8-25-14)15(22)24-3)16(23)19-10-4-5-11(17)12(18)6-10/h4-6,8-9H,7H2,1-3H3,(H,19,23)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=69.8924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.392 g/mol  logS: -3.57058  SlogP: 3.9168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820422  Sterimol/B1: 2.1728  Sterimol/B2: 2.89875  Sterimol/B3: 5.07222
  Sterimol/B4: 9.72356  Sterimol/L: 14.0614 
 
 Surface and Volume Properties
  Accessible surface: 588.159  Positive charged surface: 340.26  Negative charged surface: 247.898  Volume: 317.625
  Hydrophobic surface: 474.373  Hydrophilic surface: 113.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.